N-cyclopropyl-2-[3-(4-phenylbenzoyl)piperidin-1-yl]acetamide

• ChemBase编号: 455117
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(C(=O)c2ccc(cc2)c2ccccc2)CN(CC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-22(24-21-12-13-21)16-25-14-4-7-20(15-25)23(27)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2,(H,24,26)
• InChIKey: NAPWHLRMGCNNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(4-phenylbenzoyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(4-phenylbenzoyl)piperidin-1-yl]acetamide
• 别名: 2-[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.348653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8386257
• LogD (pH = 7.4): 3.0784857
• Log P: 3.1809332
• 摩尔折射率: 107.184 cm^3
• 极化性: 42.90374 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6